N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 731882
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(c(n(nc1C)CCC)C)CNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C15H23N5O2S/c1-6-7-20-11(3)13(10(2)19-20)8-17-15-14(23(5,21)22)9-16-12(4)18-15/h9H,6-8H2,1-5H3,(H,16,17,18)
• InChIKey: XACAWGWPKAJFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.587476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86093616
• LogD (pH = 7.4): 0.86312526
• Log P: 0.8631533
• 摩尔折射率: 104.3874 cm^3
• 极化性: 34.675583 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.87
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6